butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate

C20H27N3O5 — CID 90345350

IUPACbutyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate
SMILESCCCCOC(=O)NC(CC#N)C(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C20H27N3O5/c1-3-5-13-27-19(25)15-7-9-16(10-8-15)22-18(24)17(11-12-21)23-20(26)28-14-6-4-2/h7-10,17H,3-6,11,13-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyKSNDMKSIULWEBZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.39
Rot. Bonds11

About butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate

butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate (PubChem CID 90345350) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate
PubChem CID90345350
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namebutyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate
SMILESCCCCOC(=O)NC(CC#N)C(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C20H27N3O5/c1-3-5-13-27-19(25)15-7-9-16(10-8-15)22-18(24)17(11-12-21)23-20(26)28-14-6-4-2/h7-10,17H,3-6,11,13-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyKSNDMKSIULWEBZ-UHFFFAOYSA-N
XLogP3.39
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
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butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
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butyl 4-[(2-methoxyacetyl)amino]benzoate
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butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-(2-methylprop-2-enoylamino)benzoate
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butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
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CID 102386818

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate (CID 90345350) is butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate is CCCCOC(=O)NC(CC#N)C(=O)Nc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate?
The InChIKey is KSNDMKSIULWEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-3-5-13-27-19(25)15-7-9-16(10-8-15)22-18(24)17(11-12-21)23-20(26)28-14-6-4-2/h7-10,17H,3-6,11,13-14H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate?
butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate has a molecular weight of 389.45 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate is sourced from PubChem (CID 90345350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).